MMsINC Database Search


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MMsINC code: MMs03384462

Type: Neutral
Formula: C₉H₁₀FIN₂O₄

SMILES:

IC1=CN(C2OC(CO)C(F)C2)C(=O)NC1=O

InChI:

InChI=1/C9H10FIN2O4/c10-4-1-7(17-6(4)3-14)13-2-5(11)8(15)12-9(13)16/h2,4,6-7,14H,1,3H2,(H,12,15,16)/t4-,6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5453 kcal/mol

Physical Properties
Molecular Weight: 356.091 g/mol	logS: -2.67601	SlogP: 0.7888	Reactive groups: 0

Topological Properties
Globularity: 0.140122	Sterimol/B1: 3.11452	Sterimol/B2: 3.11905	Sterimol/B3: 4.22574
Sterimol/B4: 4.4225	Sterimol/L: 13.2751

Surface and Volume Properties
Accessible surface: 441.254	Positive charged surface: 221.746	Negative charged surface: 219.507	Volume: 219.875
Hydrophobic surface: 249.768	Hydrophilic surface: 191.486

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.